N'-(4-chlorobenzoyl)thiolane-2-carbohydrazide

C12H13ClN2O2S — CID 2744798

IUPACN'-(4-chlorobenzoyl)thiolane-2-carbohydrazide
SMILESO=C(NNC(=O)C1CCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O2S/c13-9-5-3-8(4-6-9)11(16)14-15-12(17)10-2-1-7-18-10/h3-6,10H,1-2,7H2,(H,14,16)(H,15,17)
InChIKeyWGUPSRXJPFKZEE-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.00
Rot. Bonds2

About N'-(4-chlorobenzoyl)thiolane-2-carbohydrazide

N'-(4-chlorobenzoyl)thiolane-2-carbohydrazide (PubChem CID 2744798) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is N'-(4-chlorobenzoyl)thiolane-2-carbohydrazide.

Molecular Properties

Compound NameN'-(4-chlorobenzoyl)thiolane-2-carbohydrazide
PubChem CID2744798
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC NameN'-(4-chlorobenzoyl)thiolane-2-carbohydrazide
SMILESO=C(NNC(=O)C1CCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O2S/c13-9-5-3-8(4-6-9)11(16)14-15-12(17)10-2-1-7-18-10/h3-6,10H,1-2,7H2,(H,14,16)(H,15,17)
InChIKeyWGUPSRXJPFKZEE-UHFFFAOYSA-N
XLogP2.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorobenzoyl)thiolane-2-carbohydrazide?
The IUPAC name of N'-(4-chlorobenzoyl)thiolane-2-carbohydrazide (CID 2744798) is N'-(4-chlorobenzoyl)thiolane-2-carbohydrazide.
What is the SMILES notation for N'-(4-chlorobenzoyl)thiolane-2-carbohydrazide?
The canonical SMILES for N'-(4-chlorobenzoyl)thiolane-2-carbohydrazide is O=C(NNC(=O)C1CCCS1)c1ccc(Cl)cc1.
What is the InChIKey of N'-(4-chlorobenzoyl)thiolane-2-carbohydrazide?
The InChIKey is WGUPSRXJPFKZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-9-5-3-8(4-6-9)11(16)14-15-12(17)10-2-1-7-18-10/h3-6,10H,1-2,7H2,(H,14,16)(H,15,17).
What are the key properties of N'-(4-chlorobenzoyl)thiolane-2-carbohydrazide?
N'-(4-chlorobenzoyl)thiolane-2-carbohydrazide has a molecular weight of 284.77 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorobenzoyl)thiolane-2-carbohydrazide is sourced from PubChem (CID 2744798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).